DOI: 10.14469/hpc/3006 Metadata

Created: 2017-08-24 11:06

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	6MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	6KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/344	braddock

Subject Keywords

Keyword	Value
inchi	InChI=1S/C13H24O3S.ClH.2H2O/c1-10-7-8-11-6-4-5-9-13(11,2)12(10)16-17(3,14)15;;;/h10-12H,4-9H2,1-3H3;1H;2*1H2/t10-,11-,12+,13+;;;/m1.../s1
inchi	InChI=1S/C13H29ClO5S/c1-10-7-8-11-6-4-5-9-13(11,2)12(10)19(21-14)20(3,15)17-23-18-22-16/h10-12,16,18H,4-9H2,1-3H3/t10-,11-,12+,13+/m1/s1
inchi	InChI=1S/C13H24O3S.ClH.2H2O/c1-10-7-8-11-6-4-5-9-13(11,2)12(10)16-17(3,14)15;;;/h10-12H,4-9H2,1-3H3;1H;2*1H2/t10-,11-,12+,13+;;;/m1.../s1
inchikey	LCXNCEDKGNQQMA-LXOGZXFZSA-N
inchikey	YAEHDRALCGTGSP-NDBYEHHHSA-N
inchikey	LCXNCEDKGNQQMA-LXOGZXFZSA-N

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